(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone

C12H12BrCl2NO — CID 80659980

IUPAC(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCC(Br)C1
InChIInChI=1S/C12H12BrCl2NO/c13-8-3-2-6-16(7-8)12(17)9-4-1-5-10(14)11(9)15/h1,4-5,8H,2-3,6-7H2
InChIKeyIJXAXCPWIAXIRW-UHFFFAOYSA-N
MW337.04 g/mol
LogP3.99
Rot. Bonds1

About (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone

(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone (PubChem CID 80659980) has the molecular formula C12H12BrCl2NO and a molecular weight of 337.04 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone
PubChem CID80659980
Molecular FormulaC12H12BrCl2NO
Molecular Weight337.04 g/mol
Exact Mass334.95
IUPAC Name(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1Cl)N1CCCC(Br)C1
InChIInChI=1S/C12H12BrCl2NO/c13-8-3-2-6-16(7-8)12(17)9-4-1-5-10(14)11(9)15/h1,4-5,8H,2-3,6-7H2
InChIKeyIJXAXCPWIAXIRW-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.04
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(aminomethyl)piperidin-1-yl]-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119464789
(4-bromo-3-methylpiperidin-1-yl)-(2,3-dichlorophenyl)methanone
CID 114683388
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
(3-bromopiperidin-1-yl)-(2-methoxyphenyl)methanone
CID 80660088
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
(2,3-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65449557
(3-chloro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 107098081
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone (CID 80659980) is (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone is O=C(c1cccc(Cl)c1Cl)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
The InChIKey is IJXAXCPWIAXIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO/c13-8-3-2-6-16(7-8)12(17)9-4-1-5-10(14)11(9)15/h1,4-5,8H,2-3,6-7H2.
What are the key properties of (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone?
(3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone has a molecular weight of 337.04 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-(2,3-dichlorophenyl)methanone is sourced from PubChem (CID 80659980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).